5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium

C9H15FN2O8PS+ — CID 171529062

IUPAC5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium
SMILESO=c1[nH]c(=S)n(C2CC[C@@H](O)O2)cc1F.OCO[P+](O)(O)O
InChIInChI=1S/C8H9FN2O3S.CH6O5P/c9-4-3-11(8(15)10-7(4)13)5-1-2-6(12)14-5;2-1-6-7(3,4)5/h3,5-6,12H,1-2H2,(H,10,13,15);2-5H,1H2/q;+1/t5?,6-;/m0./s1
InChIKeyZRYRYFRUQJYAAG-PQAGPIFVSA-N
MW361.26 g/mol
LogP-0.72
Rot. Bonds3

About 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium

5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium (PubChem CID 171529062) has the molecular formula C9H15FN2O8PS+ and a molecular weight of 361.26 g/mol. Its IUPAC name is 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium.

Molecular Properties

Compound Name5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium
PubChem CID171529062
Molecular FormulaC9H15FN2O8PS+
Molecular Weight361.26 g/mol
Exact Mass361.03
IUPAC Name5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium
SMILESO=c1[nH]c(=S)n(C2CC[C@@H](O)O2)cc1F.OCO[P+](O)(O)O
InChIInChI=1S/C8H9FN2O3S.CH6O5P/c9-4-3-11(8(15)10-7(4)13)5-1-2-6(12)14-5;2-1-6-7(3,4)5/h3,5-6,12H,1-2H2,(H,10,13,15);2-5H,1H2/q;+1/t5?,6-;/m0./s1
InChIKeyZRYRYFRUQJYAAG-PQAGPIFVSA-N
XLogP-0.72
TPSA157.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 171528701
CID 171528701
CID 171528932
CID 171528932
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803917
CID 171528845
CID 171528845
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-dihydroxy-trihydroxyphosphaniumyloxyphosphanium;methanol
CID 171528817
CID 166116491
CID 166116491
[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 171528820
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 123994042
5-fluoro-1-[(2R)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2,3-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 166116519
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one
CID 122449969
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium?
The IUPAC name of 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium (CID 171529062) is 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium.
What is the SMILES notation for 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium?
The canonical SMILES for 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium is O=c1[nH]c(=S)n(C2CC[C@@H](O)O2)cc1F.OCO[P+](O)(O)O.
What is the InChIKey of 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium?
The InChIKey is ZRYRYFRUQJYAAG-PQAGPIFVSA-N. The full InChI is InChI=1S/C8H9FN2O3S.CH6O5P/c9-4-3-11(8(15)10-7(4)13)5-1-2-6(12)14-5;2-1-6-7(3,4)5/h3,5-6,12H,1-2H2,(H,10,13,15);2-5H,1H2/q;+1/t5?,6-;/m0./s1.
What are the key properties of 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium?
5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium has a molecular weight of 361.26 g/mol, XLogP of -0.72, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium is sourced from PubChem (CID 171529062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).